tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate

C19H25N5O2 — CID 166249647

IUPACtert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(Nc3ncnc4cnccc34)CC1C2
InChIInChI=1S/C19H25N5O2/c1-19(2,3)26-18(25)24-10-12-6-13(8-14(24)7-12)23-17-15-4-5-20-9-16(15)21-11-22-17/h4-5,9,11-14H,6-8,10H2,1-3H3,(H,21,22,23)
InChIKeyXQPMNBFMRMYUHD-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate

tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 166249647) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID166249647
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Nametert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(Nc3ncnc4cnccc34)CC1C2
InChIInChI=1S/C19H25N5O2/c1-19(2,3)26-18(25)24-10-12-6-13(8-14(24)7-12)23-17-15-4-5-20-9-16(15)21-11-22-17/h4-5,9,11-14H,6-8,10H2,1-3H3,(H,21,22,23)
InChIKeyXQPMNBFMRMYUHD-UHFFFAOYSA-N
XLogP3.22
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166769941
tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 57328104
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid
CID 155757076
tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876575
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151316
tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 70991143
tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876849
tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 126817264
tert-butyl (1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166538955
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
(2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59226232

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate (CID 166249647) is tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate is CC(C)(C)OC(=O)N1CC2CC(Nc3ncnc4cnccc34)CC1C2.
What is the InChIKey of tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is XQPMNBFMRMYUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-19(2,3)26-18(25)24-10-12-6-13(8-14(24)7-12)23-17-15-4-5-20-9-16(15)21-11-22-17/h4-5,9,11-14H,6-8,10H2,1-3H3,(H,21,22,23).
What are the key properties of tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate?
tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 166249647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).